N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 595550
• 分子式: C17H16F3N5O3
• 平均质量: 395.3358496
• 单一同位素质量: 395.12052406
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C17H16F3N5O3/c1-11(7-25-10-21-9-22-25)23-16(26)15-6-14(28-24-15)8-27-13-4-2-3-12(5-13)17(18,19)20/h2-6,9-11H,7-8H2,1H3,(H,23,26)
• InChIKey: KFIQPPPUQCZNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1220076
• LogD (pH = 7.4): 2.1222377
• Log P: 2.1222458
• 摩尔折射率: 104.6154 cm^3
• 极化性: 33.66385 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.94
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7